Articles with "energy matrices" as a keyword



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Constructing Diabatic Potential Energy Matrices with Neural Networks Based on Adiabatic Energies and Physical Considerations: Toward Quantum Dynamic Accuracy.

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Published in 2023 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c01074

Abstract: A permutation invariant polynomial-neural network (PIP-NN) approach for constructing the global diabatic potential energy matrices (PEMs) of the coupled states of molecules is proposed. Specifically, the diabatization scheme is based merely on the adiabatic energy… read more here.

Keywords: quantum dynamic; potential energy; energy; energy matrices ... See more keywords